1-N,1-N,3-N,3-N,4,6-hexamethyl-2-[1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine

C39H38N6O — CID 153413011

About 1-N,1-N,3-N,3-N,4,6-hexamethyl-2-[1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine

1-N,1-N,3-N,3-N,4,6-hexamethyl-2-[1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine (PubChem CID 153413011) has the molecular formula C39H38N6O and a molecular weight of 606.77 g/mol. Its IUPAC name is 1-N,1-N,3-N,3-N,4,6-hexamethyl-2-[1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N,1-N,3-N,3-N,4,6-hexamethyl-2-[1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine
• PubChem CID: 153413011
• Molecular Formula: C39H38N6O
• Molecular Weight: 606.77 g/mol
• Exact Mass: 606.31
• IUPAC Name: 1-N,1-N,3-N,3-N,4,6-hexamethyl-2-[1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine
• SMILES: Cc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5cc(-c6c(N(C)C)c(C)cc(C)c6N(C)C)cn5)c4)cc32)c1
• InChI: InChI=1S/C39H38N6O/c1-25-17-18-40-36(19-25)45-34-14-9-8-13-32(34)33-16-15-31(22-35(33)45)46-30-12-10-11-29(21-30)44-24-28(23-41-44)37-38(42(4)5)26(2)20-27(3)39(37)43(6)7/h8-24H,1-7H3
• InChIKey: RNDVGSZODJLDOV-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 51.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.77
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N,3-N,4,6-hexamethyl-2-[1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine?

The IUPAC name of 1-N,1-N,3-N,3-N,4,6-hexamethyl-2-[1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine (CID 153413011) is 1-N,1-N,3-N,3-N,4,6-hexamethyl-2-[1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine.

What is the SMILES notation for 1-N,1-N,3-N,3-N,4,6-hexamethyl-2-[1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine?

The canonical SMILES for 1-N,1-N,3-N,3-N,4,6-hexamethyl-2-[1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine is Cc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5cc(-c6c(N(C)C)c(C)cc(C)c6N(C)C)cn5)c4)cc32)c1.

What is the InChIKey of 1-N,1-N,3-N,3-N,4,6-hexamethyl-2-[1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine?

The InChIKey is RNDVGSZODJLDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N6O/c1-25-17-18-40-36(19-25)45-34-14-9-8-13-32(34)33-16-15-31(22-35(33)45)46-30-12-10-11-29(21-30)44-24-28(23-41-44)37-38(42(4)5)26(2)20-27(3)39(37)43(6)7/h8-24H,1-7H3.

What are the key properties of 1-N,1-N,3-N,3-N,4,6-hexamethyl-2-[1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine?

1-N,1-N,3-N,3-N,4,6-hexamethyl-2-[1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine has a molecular weight of 606.77 g/mol, XLogP of 8.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N,3-N,3-N,4,6-hexamethyl-2-[1-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine is sourced from PubChem (CID 153413011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).